[5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine

C17H18N3O3S2+ — CID 130358314

IUPAC[5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCCc1cc(-c2ccc[n+](O)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C17H18N3O3S2/c1-2-12-6-14(13-4-3-5-20(21)11-13)8-15(7-12)25(22,23)17-10-19-16(9-18)24-17/h3-8,10-11,21H,2,9,18H2,1H3/q+1
InChIKeyKLIOFDGTAIFVKA-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.19
Rot. Bonds5

About [5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine

[5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine (PubChem CID 130358314) has the molecular formula C17H18N3O3S2+ and a molecular weight of 376.48 g/mol. Its IUPAC name is [5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
PubChem CID130358314
Molecular FormulaC17H18N3O3S2+
Molecular Weight376.48 g/mol
Exact Mass376.08
IUPAC Name[5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCCc1cc(-c2ccc[n+](O)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C17H18N3O3S2/c1-2-12-6-14(13-4-3-5-20(21)11-13)8-15(7-12)25(22,23)17-10-19-16(9-18)24-17/h3-8,10-11,21H,2,9,18H2,1H3/q+1
InChIKeyKLIOFDGTAIFVKA-UHFFFAOYSA-N
XLogP2.19
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine (CID 130358314) is [5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine is CCc1cc(-c2ccc[n+](O)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.
What is the InChIKey of [5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
The InChIKey is KLIOFDGTAIFVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3O3S2/c1-2-12-6-14(13-4-3-5-20(21)11-13)8-15(7-12)25(22,23)17-10-19-16(9-18)24-17/h3-8,10-11,21H,2,9,18H2,1H3/q+1.
What are the key properties of [5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
[5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine has a molecular weight of 376.48 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 130358314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).